Empenthrin-EZ_CONF26_water

Title:	Empenthrin-EZ_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459240
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF26_water
O	-1.024570	-1.109002	-0.387719
O	-0.140498	-0.459601	1.562340
C	1.652575	1.177863	-0.489175
C	2.446150	0.097854	0.185314
C	1.124369	-0.249598	-0.461475
C	1.012065	2.241286	0.368456
C	2.087233	1.692410	-1.839143
C	3.686799	-0.455108	-0.396043
C	-0.039270	-0.602266	0.366622
C	4.866004	-0.580743	0.220966
C	5.142561	-0.158066	1.630927
C	6.044981	-1.171741	-0.492364
C	-2.258315	-1.400573	0.265445
C	-3.071398	-0.159410	0.598212
C	-3.005509	-2.273264	-0.636027
C	-4.083019	-0.405968	1.672426
C	-2.866029	0.988779	-0.044212
C	-3.581961	2.284875	0.163857
C	-3.649234	-2.986914	-1.355590
C	-4.425442	2.661450	-1.051579
H	2.413045	0.142421	1.268696
H	1.170816	-0.765693	-1.414322
H	1.677677	3.103697	0.435796
H	0.072833	2.586775	-0.069655
H	0.809814	1.910856	1.385097
H	2.865316	2.449800	-1.724818
H	2.478480	0.909076	-2.486677
H	1.247162	2.158645	-2.356881
H	3.619969	-0.790853	-1.426915
H	5.927750	0.602070	1.650166
H	4.276778	0.251287	2.147316
H	5.516964	-0.999204	2.219156
H	5.804826	-1.465641	-1.513715
H	6.875823	-0.462677	-0.531300
H	6.418460	-2.053702	0.034004
H	-2.064301	-1.953237	1.192053
H	-4.743475	0.442113	1.834144
H	-4.709528	-1.267485	1.429287
H	-3.590229	-0.635724	2.620340
H	-2.110528	1.021645	-0.824688
H	-2.836412	3.067526	0.332736
H	-4.210335	2.262138	1.054173
H	-4.205936	-3.617349	-2.013194
H	-3.817556	2.715262	-1.955865
H	-5.213613	1.927987	-1.224940
H	-4.898486	3.634126	-0.913360

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.340383
O1	C13	1.426101
O2	C9	1.208446
C3	C4	1.500372
C3	C6	1.508858
C3	C7	1.508675
C3	C5	1.522305
C4	H21	1.084804
C4	C5	1.512007
C4	C8	1.477482
C5	H22	1.084633
C5	C9	1.471114
C6	H25	1.087956
C6	H23	1.091479
C6	H24	1.092456
C7	H26	1.091844
C7	H27	1.089030
C7	H28	1.091397
C8	C10	1.336790
C8	H29	1.086227
C10	C11	1.497708
C10	C12	1.499368
C11	H32	1.092568
C11	H31	1.088029
C11	H30	1.093023
C12	H33	1.089591
C12	H34	1.092971
C12	H35	1.092888
C13	C14	1.520633
C13	C15	1.460322
C13	H36	1.096212
C14	C17	1.331624
C14	C16	1.496029
C15	C19	1.200604
C16	H39	1.092781
C16	H38	1.092631
C16	H37	1.087013
C17	C18	1.495231
C17	H40	1.086740
C18	H41	1.094032
C18	H42	1.089969
C18	C20	1.526615
C19	H43	1.067618
C20	H44	1.090942
C20	H46	1.090401
C20	H45	1.090521

Solvation input


CPCM Dielectric	-0.02638968Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99900017	Eh
Nuclear Repulsion	1547.57476728	Eh
Electronic Energy	-2399.57376745	Eh
One Electron Energy	-4228.73254783	Eh
Two Electron Energy	1829.15878038	Eh
Potential Energy	-1699.97667542	Eh
Kinetic Energy	847.97767525	Eh
Virial Ratio	2.00474225
Dispersion correction	-0.020582288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.93003	-7.77848	0.15155
y	14.33562	-13.88299	0.45263
z	-0.99664	0.30075	-0.69589
μ [Debye]			2.14493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99900017	Eh
Final Single Point Energy	-852.01958246
CPCM Dielectric	-0.02638968	Eh
Nuclear Repulsion	1547.57476728	Eh
Dispersion correction	-0.020582288	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License